Results 151 to 160 of about 23,211 (263)

Linear and Two‐Dimensional Infrared Spectroscopy of the Multifunctional Vibrational Probe, 3‐(4‐Azidophenyl) Propiolonitrile. Deperturbing a Fermi Triad by Isotopic Substitution

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
Linear infrared spectroscopy combined with isotope labeling and density functional theory unravels the origin of a Fermi triad in a multifunctional vibrational chromophore. Ultrafast 2DIR‐spectroscopy reports directly on the dynamics and the intramolecular vibrational energy flow pathways in the isotopically deperturbed system. Abstract Infrared probes
Claudia Gräve, Jörg Lindner, Stefan Flesch, Luis I. Domenianni, Peter Vöhringer   +4 more
wiley   +1 more source

Qudit-Native Simulation of the Potts Model. [PDF]

Entropy (Basel)
Gavreev MA, Kiktenko EO, Fedorov AK, Nikolaeva AS.   +3 more
europepmc   +1 more source

Quenching the Hubbard Model: Comparison of Nonequilibrium Green's Function Methods

Contributions to Plasma Physics, EarlyView.
ABSTRACT We benchmark nonequilibrium Green's function (NEGF) approaches for interaction quenches in the half‐filled Fermi–Hubbard model in one and two dimensions. We compare fully self‐consistent two‐time Kadanoff–Baym equations (KBE), the generalized Kadanoff–Baym ansatz (GKBA), and the recently developed NEGF‐based quantum fluctuations approach (NEGF‐
Jan‐Philip Joost, Christopher Makait, Alexander Osterkorn, Erik Schroedter   +3 more
wiley   +1 more source

Analysis of Multi-Component Echo Decay in Achilles Tendon by NMR Spectroscopy. [PDF]

NMR Biomed
Aptekarev T, Furman G, Sokolovsky V, Xia Y.   +3 more
europepmc   +1 more source

The Virial Expansion of the Hydrogen Equation of State in Comparison to PIMC Simulations: The Quasiparticle Concept, IPD, and Ionization Degree

Contributions to Plasma Physics, EarlyView.
ABSTRACT The properties of plasmas in the low‐density limit are described by virial expansions. Analytical expressions are known for the lowest virial coefficients from Green's function approaches. Recently, accurate path‐integral Monte Carlo (PIMC) simulations were performed for the hydrogen plasma at low densities by Filinov and Bonitz (Phys. Rev.
Gerd Röpke, Chengliang Lin, W. Ebeling, H. Reinholz   +3 more
wiley   +1 more source

Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals. [PDF]

J Chem Theory Comput
Ingham M, Aarabi M, Giannini S, Garavelli M, Santoro F, Improta R, Crespo-Otero R.   +6 more
europepmc   +1 more source

Kinetic Contribution to the Arbitrary Order Odd Frequency Moments of the Dynamic Structure Factor

Contributions to Plasma Physics, EarlyView.
ABSTRACT An exact expression is derived for the kinetic contribution to the odd (arbitrary order) frequency moments of the dynamic structure factor via a finite summation that features averages of even (all lower orders) powers of the momentum over the exact momentum distribution.
Panagiotis Tolias, Tobias Dornheim, Jan Vorberger   +2 more
wiley   +1 more source

Stochastic Conformal Integrators for Linearly Damped Stochastic Poisson Systems. [PDF]

J Sci Comput
Bréhier CE, Cohen D, Komori Y.
europepmc   +1 more source

Ultrafast Transitions in X‐Ray Irradiated Solids

Contributions to Plasma Physics, EarlyView.
ABSTRACT In this review, we present current developments on modeling ultrafast transitions in solids triggered by intense, atto‐ to femtosecond pulses from X‐ray free electron lasers. This specific irradiation regime requires dedicated simulation tools based on theoretical and computational methods, involving the elements of classical and quantum ...
Sebastião Antunes, Konrad J. Kapcia, Vladimir Lipp, Beata Ziaja   +3 more
wiley   +1 more source

Generalized non-Hermitian Hamiltonian for guided resonances in photonic crystal slabs. [PDF]

Nanophotonics
Nguyen VA, Nguyen HS, Yuan Z, Nguyen DX, Dang C, Ha ST, Letartre X, Le-Van Q, Nguyen HS.   +8 more
europepmc   +1 more source